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Stackspinblock.C
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Stackspinblock.C
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/*
Developed by Sandeep Sharma and Garnet K.-L. Chan, 2012
Copyright (c) 2012, Garnet K.-L. Chan
This program is integrated in Molpro with the permission of
Sandeep Sharma and Garnet K.-L. Chan
*/
#include <sys/time.h>
#include "time.h"
#include "screen.h"
#include "Stackspinblock.h"
#include "MatrixBLAS.h"
#include "IntegralMatrix.h"
#include "stackopxop.h"
#include "operatorfunctions.h"
#include "Stackwavefunction.h"
#include <boost/format.hpp>
#include "distribute.h"
#include "StackOperators.h"
#include "Stackdensity.h"
#include "csf.h"
#include "StateInfo.h"
#include <boost/serialization/array.hpp>
#include <boost/function.hpp>
#include <boost/functional.hpp>
#include <boost/bind.hpp>
#include <boostutils.h>
#ifndef SERIAL
#include <boost/mpi.hpp>
#endif
#include "pario.h"
namespace SpinAdapted{
using namespace operatorfunctions;
void StackSpinBlock::deallocate()
{
Stackmem[omprank].deallocate(data, totalMemory);
}
//the relevant data is in the brackets
//------- [---------------] this is old data
//[---------]------------- this is new data
//the user is incharge of making sure that there is enough space in the new data
//also some part of the new data might overlap with the old data (see the figure above)
// i.e. end of new data might point to the same memory location as the start of old data.
//so copy from begining and move to the end
void StackSpinBlock::moveToNewMemory(double* pData)
{
double* oldData = data;
data = pData;
for (long i=0; i<totalMemory; i++)
data[i] = oldData[i];
//DCOPY(totalMemory, oldData, 1, data, 1);
double* localdata = data;
for (std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::iterator it = ops.begin(); it != ops.end(); ++it)
{
if(it->second->is_core()) {
for (int i=0; i<it->second->get_size(); i++) {
int vecsize = it->second->get_local_element(i).size();
for (int j=0; j<vecsize; j++) {
it->second->get_local_element(i)[j]->set_data(localdata);
it->second->get_local_element(i)[j]->allocateOperatorMatrix();
localdata = localdata + it->second->get_local_element(i)[j]->memoryUsed();
}
}
}
}
}
void StackSpinBlock::printOperatorSummary()
{
#ifndef SERIAL
mpi::communicator world;
if (mpigetrank() != 0) {
for (std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::const_iterator it = ops.begin(); it != ops.end(); ++it)
sendobject(it->second->get_size(), 0);
}
else {
for (std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::const_iterator it = ops.begin(); it != ops.end(); ++it)
{
if(it->second->is_core())
{
p2out << "\t\t\t " << it->second->size()<<" : "<<it->second->get_op_string()<<" Core Operators ";
}
else
{
p2out << "\t\t\t " << it->second->size()<<" : "<<it->second->get_op_string()<<" Virtual Operators ";
}
vector<int> numops(calc.size(), 0);
for (int proc = 0; proc <calc.size(); proc++) {
if (proc != 0)
receiveobject(numops[proc],proc);
else
numops[proc] = it->second->get_size();
p2out << " " << numops[proc]<<" ";
}
p2out << endl;
}
}
#else
for (std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::const_iterator it = ops.begin(); it != ops.end(); ++it)
{
if(it->second->is_core()) {
p2out << "\t\t\t " << it->second->size()<<" : "<<it->second->get_op_string()<<" Core Operators ";
}
else {
p2out << "\t\t\t " << it->second->size()<<" : "<<it->second->get_op_string()<<" Virtual Operators ";
}
p2out << endl;
}
#endif
}
ostream& operator<< (ostream& os, const StackSpinBlock& b)
{
os << "\t\t\t Sites :: "<<b.sites[0]<<"--"<<b.sites[b.sites.size()-1]<<endl;
if (dmrginp.outputlevel() > 5) {
os << endl;
os << b.braStateInfo;
os << b.ketStateInfo;
}
else {
os <<"\t\t\t # states: "<<b.braStateInfo.totalStates;
os <<"\t\t\t # states: "<<b.ketStateInfo.totalStates<<endl;
}
return os;
}
//thus is used to build the edge block for responseaaav and responseaaac
StackSpinBlock StackSpinBlock::buildBigEdgeBlock(int start, int end, bool haveNorm, bool haveComp, int p_integralIndex, bool implicitTranspose)
{
if (dmrginp.calc_type() == RESPONSEAAAV) {
StackSpinBlock system(end-1,end-1, p_integralIndex, implicitTranspose);
SpinQuantum moleculeQ = dmrginp.molecule_quantum();
dmrginp.set_molecule_quantum() = SpinQuantum(1, SpinSpace(0), IrrepSpace(0));
for (int i=end-2; i >= start; i--) {
StackSpinBlock newSystem;
pout << i <<" ";
StackSpinBlock site(i, i, p_integralIndex, implicitTranspose);
system.addAdditionalOps();
newSystem.default_op_components(false, haveNorm, haveComp, implicitTranspose);
newSystem.set_integralIndex() = p_integralIndex;
newSystem.setstoragetype(DISTRIBUTED_STORAGE);
newSystem.BuildSumBlock (PARTICLE_NUMBER_CONSTRAINT, system, site);
{
long memoryToFree = newSystem.getdata() - system.getdata();
long newsysmem = newSystem.memoryUsed();
newSystem.moveToNewMemory(system.getdata());
Stackmem[omprank].deallocate(newSystem.getdata()+newsysmem, memoryToFree);
}
system.clear();
system = newSystem;
}
pout << endl;
dmrginp.set_molecule_quantum() = moleculeQ;
return system;
}
else {
StackSpinBlock system(end-1,end-1, p_integralIndex, implicitTranspose);
SpinQuantum moleculeQ = dmrginp.molecule_quantum();
dmrginp.set_molecule_quantum() = SpinQuantum(3, SpinSpace(0), IrrepSpace(0));
for (int i=end-2; i >= start; i--) {
StackSpinBlock newSystem;
pout << i <<" ";
StackSpinBlock site(i, i, p_integralIndex, implicitTranspose);
system.addAdditionalOps();
newSystem.default_op_components(false, haveNorm, haveComp, implicitTranspose);
newSystem.set_integralIndex() = p_integralIndex;
newSystem.setstoragetype(DISTRIBUTED_STORAGE);
newSystem.BuildSumBlock (HOLE_NUMBER_CONSTRAINT, system, site);
{
long memoryToFree = newSystem.getdata() - system.getdata();
long newsysmem = newSystem.memoryUsed();
newSystem.moveToNewMemory(system.getdata());
Stackmem[omprank].deallocate(newSystem.getdata()+newsysmem, memoryToFree);
}
system.clear();
system = newSystem;
dmrginp.set_molecule_quantum().particleNumber+=2;
}
pout << endl;
dmrginp.set_molecule_quantum() = moleculeQ;
return system;
}
}
StackSpinBlock::StackSpinBlock () :
additionalMemory(0),
additionaldata(0),
totalMemory(0),
data(0),
localstorage(false),
name (rand()),
integralIndex(0),
loopblock(false),
direct(false), complementary(false), normal(true), leftBlock(0), rightBlock(0) { }
StackSpinBlock::StackSpinBlock(int start, int finish, int p_integralIndex, bool implicitTranspose, bool is_complement) :
name (rand()),
integralIndex(p_integralIndex),
direct(false), leftBlock(0), rightBlock(0), additionalMemory(0),
additionaldata(0)
{
complementary = is_complement;
normal = !is_complement;
//this is used to make dot block and we make the
//additional operators by default because they are cheap
default_op_components(is_complement, implicitTranspose);
std::vector<int> sites;
if (dmrginp.use_partial_two_integrals()) {
if (start != finish) {
pout << "Cannot use partial two electron integrals, when making spin block with more than two orbitals"<<endl;
abort();
}
std::vector<int> o;
for (int i=dmrginp.spatial_to_spin()[start]; i<dmrginp.spatial_to_spin()[start+1]; i+=2)
o.push_back(i/2);
twoInt = boost::shared_ptr<PartialTwoElectronArray> (new PartialTwoElectronArray(o));
twoInt->Load(dmrginp.load_prefix(), integralIndex);
#ifndef SERIAL
mpi::communicator world;
PartialTwoElectronArray& ar = dynamic_cast<PartialTwoElectronArray&>(*twoInt.get());
mpi::broadcast(calc, ar, 0);
#endif
}
else
twoInt = boost::shared_ptr<TwoElectronArray>( &v_2[integralIndex], boostutils::null_deleter());
int lower = min(start, finish);
int higher = max(start, finish);
sites.resize(higher - lower + 1);
for (int i=0; i < sites.size(); i++)
sites[i] = lower + i;
BuildTensorProductBlock(sites);
}
StackSpinBlock::StackSpinBlock(int start, int finish, int p_integralIndex, std::vector<int> non_active_orbs, bool implicitTranspose, bool is_complement) :
name (rand()),
integralIndex(p_integralIndex),
nonactive_orbs(non_active_orbs),
direct(false), leftBlock(0), rightBlock(0), additionalMemory(0),
additionaldata(0)
{
complementary = is_complement;
normal = !is_complement;
//this is used to make dot block and we make the
//additional operators by default because they are cheap
default_op_components(is_complement, implicitTranspose);
std::vector<int> sites;
if (dmrginp.use_partial_two_integrals()) {
if (start != finish) {
pout << "Cannot use partial two electron integrals, when making spin block with more than two orbitals"<<endl;
abort();
}
std::vector<int> o;
for (int i=dmrginp.spatial_to_spin()[start]; i<dmrginp.spatial_to_spin()[start+1]; i+=2)
o.push_back(i/2);
twoInt = boost::shared_ptr<PartialTwoElectronArray> (new PartialTwoElectronArray(o));
twoInt->Load(dmrginp.load_prefix(), integralIndex);
#ifndef SERIAL
mpi::communicator world;
PartialTwoElectronArray& ar = dynamic_cast<PartialTwoElectronArray&>(*twoInt.get());
mpi::broadcast(calc, ar, 0);
#endif
}
else
twoInt = boost::shared_ptr<TwoElectronArray>( &v_2[integralIndex], boostutils::null_deleter());
int lower = min(start, finish);
int higher = max(start, finish);
sites.resize(higher - lower + 1);
for (int i=0; i < sites.size(); i++)
sites[i] = lower + i;
BuildTensorProductBlock(sites);
}
void StackSpinBlock::set_twoInt(int pintegralIndex) {
twoInt = boost::shared_ptr<TwoElectronArray>( &v_2[pintegralIndex], boostutils::null_deleter());
integralIndex = pintegralIndex;
}
StackSpinBlock::StackSpinBlock (const StackSpinBlock& b) { *this = b; }
StackSpinBlock::StackSpinBlock(const StateInfo& s, int pintegralIndex)
{
additionalMemory=0;
additionaldata=0;
data = 0;
totalMemory = 0;
braStateInfo = s;
ketStateInfo = s;
sites.resize(0);
integralIndex = pintegralIndex;
}
void StackSpinBlock::BuildTensorProductBlock(std::vector<int>& new_sites)
{
if (twoInt.get() == 0 && dmrginp.use_partial_two_integrals()) { //this is when dummy block is being added for non zero spin
std::vector<int> o;
for (int i=dmrginp.spatial_to_spin()[new_sites[0]]; i<dmrginp.spatial_to_spin()[new_sites[new_sites.size()-1]+1]; i+=2)
o.push_back(i/2);
twoInt = boost::shared_ptr<PartialTwoElectronArray> (new PartialTwoElectronArray(o));
twoInt->Load(dmrginp.load_prefix(), integralIndex);
#ifndef SERIAL
mpi::communicator world;
PartialTwoElectronArray& ar = dynamic_cast<PartialTwoElectronArray&>(*twoInt.get());
mpi::broadcast(calc, ar, 0);
//world.broadcast(twoInt);
#endif
}
else if (twoInt.get() == 0)
twoInt = boost::shared_ptr<TwoElectronArray>( &v_2[integralIndex], boostutils::null_deleter());
name = get_name();
std::vector< std::vector<Csf> > ladders;
std::vector< Csf > dets;
if (dmrginp.spinAdapted()) {
sites = new_sites;
dets = CSFUTIL::spinfockstrings(new_sites, ladders);
}
else {
for (int i=0; i<new_sites.size(); i++) {
sites.push_back( dmrginp.spatial_to_spin()[new_sites[i]] );
sites.push_back( dmrginp.spatial_to_spin()[new_sites[i]]+1 );
}
// dets is {0, alpha, beta, alphabeta;}
// in StateInfo.C, they are sorted, they become {0,beta,alpha,alphabeta}
dets = CSFUTIL::spinfockstrings(new_sites);
for (int j=0; j<dets.size(); j++)
ladders.push_back(std::vector<Csf>(1,dets[j]));
}
braStateInfo = StateInfo(dets);
ketStateInfo = StateInfo(dets);
setstoragetype(LOCAL_STORAGE);
complementary_sites = make_complement(sites);
//this is where we are building blocks from sites
//currently only used for building single site blocks
//temporarily disable screening for single site blocks
double twoindex_ScreenTol = dmrginp.twoindex_screen_tol();
double oneindex_ScreenTol = dmrginp.oneindex_screen_tol();
if (new_sites.size() == 1 ){
dmrginp.twoindex_screen_tol() = 0.0;
dmrginp.oneindex_screen_tol() = 0.0;
}
totalMemory = build_iterators();
if (totalMemory != 0)
data = Stackmem[omprank].allocate(totalMemory);
if (new_sites.size() == 1 ) {
dmrginp.twoindex_screen_tol() = twoindex_ScreenTol;
dmrginp.oneindex_screen_tol() = oneindex_ScreenTol;
}
build_operators(dets, ladders);
}
std::vector<int> StackSpinBlock::make_complement(const std::vector<int>& sites)
{
std::vector<int> complementary_sites;
for (int i=0; i<dmrginp.last_site(); ++i)
if (find(sites.begin(), sites.end(), i) == sites.end())
complementary_sites.push_back(i);
return complementary_sites;
}
long StackSpinBlock::build_iterators()
{
dmrginp.builditeratorsT->start();
long memoryRequired = 0;
for (std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::iterator it = ops.begin(); it != ops.end(); ++it)
{
if(it->second->is_core())
memoryRequired += it->second->build_iterators(*this, true);
else
it->second->build_iterators(*this, false);
}
dmrginp.builditeratorsT->stop();
return memoryRequired;
}
void StackSpinBlock::build_operators(std::vector< Csf >& dets, std::vector< std::vector<Csf> >& ladders)
{
dmrginp.buildcsfops->start();
std::vector<boost::shared_ptr<StackSparseMatrix> > allopsUsingCre;
std::vector<boost::shared_ptr<StackSparseMatrix> > allops;
double* localdata = data;
//first make cre
for (std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::iterator it = ops.begin(); it != ops.end(); ++it) {
opTypes ot = it->first;
if(it->second->is_core()) {
localdata = it->second->allocateOperators(braStateInfo, ketStateInfo, localdata);
for (int i=0; i<it->second->get_size(); i++)
for (int j=0; j<it->second->get_local_element(i).size(); j++) {
allops.push_back(it->second->get_local_element(i)[j]);
}
}
}
std::vector<vector<vector<Csf> > > ompladders(numthrds, ladders);
vector<vector<Csf> > ompdets(numthrds, dets);
#pragma omp parallel for schedule(dynamic)
for (int i=0; i<allops.size(); i++) {
allops[i]->buildUsingCsf(*this, ompladders[omprank], ompdets[omprank]);
}
dmrginp.buildcsfops->stop();
}
void StackSpinBlock::build_operators()
{
double* localdata = data;
for (std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::iterator it = ops.begin(); it != ops.end(); ++it)
{
if(it->second->is_core()) {
localdata = it->second->allocateOperators(braStateInfo, ketStateInfo, localdata);
it->second->build_operators(*this);
}
}
}
void StackSpinBlock::build_and_renormalise_operators(const std::vector<Matrix>& rotateMatrix, const StateInfo *newStateInfo)
{
std::vector<boost::shared_ptr<StackSparseMatrix> > allops;
//here enumerate is ordered so that ther cheapest renormalizations will be at the end
//opTypes OPTYPES[14] {HAM, DES_DESCOMP, CRE_DESCOMP, CRE_CRE_DESCOMP,
//DES, DES_DES, CRE_CRECOMP, DES_CRE, DES_CRECOMP, CRE_DES_DESCOMP, CRE, OVERLAP, CRE_CRE, CRE_DES};
//for (int opindex = 0; opindex<14; opindex++) {
//opTypes ot = OPTYPES[opindex];
//std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::iterator it = ops.find(ot);
for (std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::iterator it = ops.begin(); it != ops.end(); ++it) {
opTypes ot = it->first;
if(! it->second->is_core()) {
for (int i=0; i<it->second->get_size(); i++)
for (int j=0; j<it->second->get_local_element(i).size(); j++)
allops.push_back(it->second->get_local_element(i)[j]);
}
}
const int quantaSz = newStateInfo->quanta.size ();
std::multimap<long, int> reorder;
for (int i=0; i<quantaSz; i++)
reorder.insert( std::pair<long, int >(newStateInfo->getquantastates(i), i));
std::vector<int> reorderedVector(quantaSz, 0);
int index = quantaSz-1;
for (std::multimap<long, int >::iterator it = reorder.begin(); it!=reorder.end(); it++) {
reorderedVector[index] = it->second;
index--;
}
std::vector<long> backupMem(allops.size(), 0);
for (int i=0; i<allops.size(); i++) {
allops[i]->Clear();
backupMem[i] = allops[i]->set_totalMemory();
allops[i]->set_totalMemory() = 0;
}
const std::vector<int>& newQuantaMap = newStateInfo->newQuantaMap;
dmrginp.parallelrenorm->start();
SplitStackmem();
//mpi::communicator world;
//world.barrier();
//for (int r = 0; r < mpigetsize(); ++r) {
//if (r == mpigetrank()) {
#pragma omp parallel for schedule(dynamic)
for (int i=0; i<allops.size()*reorderedVector.size(); i++) {
int opindex = (i)%allops.size(), quantaindex = (i)/allops.size();
std::vector<int>& colinds = allops[opindex]->getActiveCols(quantaindex);
for(int qprimeindex = 0; qprimeindex <colinds.size(); qprimeindex++) {
int qprime = colinds[qprimeindex];
int Q = newQuantaMap[quantaindex], QPrime = newQuantaMap[qprime];
double* data = Stackmem[omprank].allocate(get_ketStateInfo().getquantastates(Q)*get_ketStateInfo().getquantastates(QPrime));
StackMatrix m(data, get_braStateInfo().getquantastates(Q), get_ketStateInfo().getquantastates(QPrime));
::Clear(m);
allops[opindex]->build(m, Q, QPrime, *this);
MatrixRotate(rotateMatrix[Q], m, rotateMatrix[QPrime],
allops[opindex]->operator_element(quantaindex, qprime));
Stackmem[omprank].deallocate(data, m.Storage());
}
}
//}
//world.barrier();
//}
MergeStackmem();
dmrginp.parallelrenorm->stop();
for (int i=0; i<allops.size(); i++) {
allops[i]->set_totalMemory() = backupMem[i];
}
}
void StackSpinBlock::build_and_renormalise_operators(const std::vector<Matrix>& leftMat, const StateInfo *bra, const std::vector<Matrix>& rightMat, const StateInfo *ket)
{
std::vector<boost::shared_ptr<StackSparseMatrix> > allops;
std::vector<boost::shared_ptr<StackSparseMatrix> > allopsOnDisk;
std::vector<std::string > fileNames;
std::vector<opTypes> opTypesOnDisk;
//these are for the three index operators which are build on the disk
//and have special build_and_renormalise_operators
for (std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::iterator it = ops.begin(); it != ops.end(); ++it) {
opTypes ot = it->first;
if(! it->second->is_core() && ot >= CRE_CRE_CRE && !(ot == RI_3INDEX || ot == RI_4INDEX) ) {
for (int i=0; i<it->second->get_size(); i++) {
for (int j=0; j<it->second->get_local_element(i).size(); j++) {
opTypesOnDisk.push_back(ot);
allopsOnDisk.push_back(it->second->get_local_element(i)[j]);
fileNames.push_back( it->second->get_filename());
}
}
}
}
for (std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::iterator it = ops.begin(); it != ops.end(); ++it) {
opTypes ot = it->first;
if(! it->second->is_core() && ot < CRE_CRE_CRE && !(ot == RI_3INDEX || ot == RI_4INDEX) ) {
for (int i=0; i<it->second->get_size(); i++)
for (int j=0; j<it->second->get_local_element(i).size(); j++) {
allops.push_back(it->second->get_local_element(i)[j]);
}
}
}
dmrginp.parallelrenorm->start();
SplitStackmem();
if (!dmrginp.do_npdm_in_core()){
vector<StackSparseMatrix> tmp(numthrds);
#pragma omp parallel
{
for (int I=0; I<allopsOnDisk.size()/numthrds+1; I++) {
size_t mem = Stackmem[omprank].memused;
double *ptr = Stackmem[omprank].data+mem;
if (omprank == 0) {
//if the leftblock is not a dot block then check if the relevant operator is on leftblock
//if it is then preread it using only thread 0. Reading it using multiple threads is for some reason
//causing crashes
if (leftBlock->size() > 1) {
for (int i=0;i<numthrds; i++) {
if (I*numthrds+i < allopsOnDisk.size()) {
allopsOnDisk[I*numthrds+i]->CleanUp();
int o1 = allopsOnDisk[I*numthrds+i]->get_orbs(0),
o2 = allopsOnDisk[I*numthrds+i]->get_orbs(1),
o3 = allopsOnDisk[I*numthrds+i]->get_orbs(2);
if (leftBlock->get_op_array(opTypesOnDisk[I*numthrds+i]).has(o1,o2,o3)) {
std::vector<boost::shared_ptr<StackSparseMatrix> > sysops = leftBlock->get_op_array(opTypesOnDisk[I*numthrds+i]).get_element(o1,o2,o3);
//loop over the sysdotops and pick the one corresponding to op
for (int jdx=0; jdx < sysops.size(); jdx++) {
boost::shared_ptr<StackSparseMatrix> sysop = sysops[jdx];
int len1 = sysop->get_filename().length(),
len2 = allopsOnDisk[I*numthrds+i]->get_filename().length();
char char1 = sysop->get_filename()[len1-1], char2 = allopsOnDisk[I*numthrds+i]->get_filename()[len2-1];
if ( char1 == char2) {
bool allocate = sysop->memoryUsed() == 0;
//if this is not in memory already, read it from the disk
if (allocate) {
sysop->LoadThreadSafe(true);
sysop->allocateOperatorMatrix();
continue;
}
}
}
}
}
}
}
}
#pragma omp barrier
if (I*numthrds+omprank < allopsOnDisk.size()) {
int i = I*numthrds+omprank;
allopsOnDisk[i]->allocate(get_braStateInfo(), get_ketStateInfo());
allopsOnDisk[i]->build(*this);
tmp[omprank] = *allopsOnDisk[i];
tmp[omprank].set_totalMemory() = 0; tmp[omprank].set_data(0); tmp[omprank].CleanUp();
tmp[omprank].allocate(*bra, *ket);
const std::vector<int>& lnewQuantaMap = bra->newQuantaMap;
const std::vector<int>& rnewQuantaMap = ket->newQuantaMap;
for (int newQ = 0; newQ < lnewQuantaMap.size(); newQ++)
for (int newQPrime = 0; newQPrime < rnewQuantaMap.size(); newQPrime++) {
if (tmp[omprank].allowed(newQ, newQPrime)) {
int Q = lnewQuantaMap[newQ], QPrime = rnewQuantaMap[newQPrime];
MatrixRotate(leftMat[Q], allopsOnDisk[i]->operator()(Q, QPrime), rightMat[QPrime], tmp[omprank](newQ, newQPrime));
}
}
}
#pragma omp barrier
if (omprank == 0) {
for (int i=0;i<numthrds; i++) {
if (I*numthrds+i < allopsOnDisk.size()) {
tmp[i].SaveThreadSafe();
tmp[i].CleanUp();
allopsOnDisk[I*numthrds+i]->CleanUp();
}
}
}
#pragma omp barrier
Stackmem[omprank].deallocate(ptr, Stackmem[omprank].memused-mem);
}
}
}
else {
#pragma omp parallel for schedule(dynamic)
for (int i=0; i<allopsOnDisk.size(); i++) {
allopsOnDisk[i]->build_and_renormalise_transform(this, leftMat, bra, rightMat, ket);
}
}
#pragma omp parallel for schedule(dynamic)
for (int i=0; i<allops.size(); i++) {
allops[i]->build_and_renormalise_transform(this, leftMat, bra, rightMat, ket);
}
MergeStackmem();
dmrginp.parallelrenorm->stop();
}
void StackSpinBlock::CleanUpOperators()
{
for (std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::iterator it = ops.begin(); it != ops.end(); ++it)
{
for (int i=0; i<it->second->get_size(); i++) {
int vecsize = it->second->get_local_element(i).size();
for (int j=0; j<vecsize; j++) {
it->second->get_local_element(i)[j]->CleanUp();
it->second->get_local_element(i)[j]->set_totalMemory() = 0;
}
}
}
}
void StackSpinBlock::transform_operators(std::vector<Matrix>& rotateMatrix)
{
p1out << "\t\t\t Transforming to new basis " << endl;
Timer transformtimer;
StateInfo oldStateInfo = braStateInfo;
std::vector<SpinQuantum> newQuanta;
std::vector<int> newQuantaStates;
std::vector<int> newQuantaMap;
for (int Q = 0; Q < rotateMatrix.size (); ++Q)
{
if (rotateMatrix [Q].Ncols () != 0)
{
newQuanta.push_back (braStateInfo.quanta [Q]);
newQuantaStates.push_back (rotateMatrix [Q].Ncols ());
newQuantaMap.push_back (Q);
}
}
StateInfo newStateInfo = StateInfo (newQuanta, newQuantaStates, newQuantaMap);
//first find out how much memory is required and allocate all the operators
long requiredMemory = 0;
for (std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::iterator it = ops.begin(); it != ops.end(); ++it)
requiredMemory += it->second->getRequiredMemory(newStateInfo, newStateInfo);
totalMemory = requiredMemory;
data = Stackmem[omprank].allocate(requiredMemory);
double* localdata = data;
for (std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::iterator it = ops.begin(); it != ops.end(); ++it)
localdata = it->second->allocateOperators(newStateInfo, newStateInfo, localdata);
if (localdata != data+totalMemory) {
pout << "Memory problem in transform_operators"<<endl;
exit(0);
}
pout << "**** STACK MEMORY REMAINING ***** "<<1.0*(Stackmem[omprank].size-Stackmem[omprank].memused)*sizeof(double)/1.e9<<" GB"<<endl;
build_and_renormalise_operators( rotateMatrix, &newStateInfo );
braStateInfo = newStateInfo;
braStateInfo.AllocatePreviousStateInfo ();
*braStateInfo.previousStateInfo = oldStateInfo;
ketStateInfo = braStateInfo;
p3out << "\t\t\t total elapsed time " << globaltimer.totalwalltime() << " ... "
<< globaltimer.elapsedwalltime() << endl;
for (std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::iterator it = ops.begin(); it != ops.end(); ++it)
if (! it->second->is_core())
ops[it->first]->set_core(true);
this->direct = false;
p3out << "\t\t\t transform time " << transformtimer.elapsedwalltime() << endl;
leftBlock = 0;
rightBlock = 0;
}
void StackSpinBlock::transform_operators(std::vector<Matrix>& leftrotateMatrix, std::vector<Matrix>& rightrotateMatrix, bool clearRightBlock, bool clearLeftBlock)
{
p1out << "\t\t\t Transforming to new basis " << endl;
Timer transformtimer;
StateInfo oldbraStateInfo=braStateInfo, oldketStateInfo=ketStateInfo;
StateInfo newbraStateInfo, newketStateInfo;
StateInfo::transform_state(leftrotateMatrix, braStateInfo, newbraStateInfo);
StateInfo::transform_state(rightrotateMatrix, ketStateInfo, newketStateInfo);
//first find out how much memory is required and allocate all the operators
long requiredMemory = 0;
for (std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::iterator it = ops.begin(); it != ops.end(); ++it)
if (dmrginp.do_npdm_in_core() || it->first < CRE_CRE_CRE)
requiredMemory += it->second->getRequiredMemory(newbraStateInfo, newketStateInfo);
totalMemory = requiredMemory;
data = Stackmem[omprank].allocate(requiredMemory);
double* localdata = data;
for (std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::iterator it = ops.begin(); it != ops.end(); ++it)
if (dmrginp.do_npdm_in_core() || it->first < CRE_CRE_CRE)
localdata = it->second->allocateOperators(newbraStateInfo, newketStateInfo, localdata);
build_and_renormalise_operators( leftrotateMatrix, &newbraStateInfo, rightrotateMatrix, &newketStateInfo );
braStateInfo = newbraStateInfo;
braStateInfo.AllocatePreviousStateInfo ();
*braStateInfo.previousStateInfo = oldbraStateInfo;
ketStateInfo = newketStateInfo;
ketStateInfo.AllocatePreviousStateInfo ();
*ketStateInfo.previousStateInfo = oldketStateInfo;
p3out << "\t\t\t total elapsed time " << globaltimer.totalwalltime() << " ... "
<< globaltimer.elapsedwalltime() << endl;
for (std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::iterator it = ops.begin(); it != ops.end(); ++it)
if (! it->second->is_core())
ops[it->first]->set_core(true);
this->direct = false;
p3out << "\t\t\t transform time " << transformtimer.elapsedwalltime() << endl;
if (leftBlock && clearLeftBlock)
leftBlock->clear();
if (rightBlock && clearRightBlock)
rightBlock->clear();
leftBlock = 0;
rightBlock = 0;
}
void StackSpinBlock::clear()
{
for (std::map<opTypes, boost::shared_ptr< StackOp_component_base> >::iterator it = ops.begin(); it != ops.end(); ++it)
it->second->clear();
}
void StackSpinBlock::recreateStateInfo(int condition)
{
if (rightBlock == 0) return;
ketStateInfo = StateInfo();
braStateInfo = StateInfo();
if(dmrginp.transition_diff_irrep()){
if( condition== PARTICLE_SPIN_NUMBER_CONSTRAINT)
// When bra and ket wavefuntion have different spatial or spin irrep,
// Bra Stateinfo for the big block should not be used with quantum number of effective_molecule_quantum
TensorProduct (leftBlock->braStateInfo, rightBlock->braStateInfo, dmrginp.bra_quantum(), EqualQ, braStateInfo);
else if (condition== NO_PARTICLE_SPIN_NUMBER_CONSTRAINT)
TensorProduct (leftBlock->braStateInfo, rightBlock->braStateInfo, dmrginp.bra_quantum(), LessThanQ, braStateInfo);
// When bra and ket wavefuntion have different spatial or spin irrep,
}
else {
TensorProduct (leftBlock->braStateInfo, rightBlock->braStateInfo, braStateInfo, condition);
}
TensorProduct (leftBlock->ketStateInfo, rightBlock->ketStateInfo, ketStateInfo, condition);
}
void StackSpinBlock::collectQuanta()
{
braStateInfo.CollectQuanta();
ketStateInfo.CollectQuanta();
}
void StackSpinBlock::BuildSumBlockSkeleton(int condition, StackSpinBlock& lBlock, StackSpinBlock& rBlock, bool collectQuanta, StateInfo* compState)
{
name = get_name();
//p1out << "\t\t\t Building Sum Block " << name << endl;
leftBlock = &lBlock;
rightBlock = &rBlock;
if(lBlock.nonactive_orbs.size()!=0 && rBlock.nonactive_orbs.size()==0 )
nonactive_orbs= lBlock.nonactive_orbs;
else if(lBlock.nonactive_orbs.size()!=0 && rBlock.nonactive_orbs.size()==0 )
nonactive_orbs= rBlock.nonactive_orbs;
else if(lBlock.nonactive_orbs.size()!=0 && rBlock.nonactive_orbs.size()!=0 ){
if(lBlock.nonactive_orbs.size() != rBlock.nonactive_orbs.size()){
pout << "Nonactive_orbs in left block and right block are different.";
abort();
}
else{
nonactive_orbs= rBlock.nonactive_orbs;
for(int i=0; i<nonactive_orbs.size(); i++)
if(lBlock.nonactive_orbs[i]!= rBlock.nonactive_orbs[i]){
pout << "Nonactive_orbs in left block and right block are different.";
abort();
}
}
}
sites.reserve (lBlock.sites.size () + rBlock.sites.size ());
dmrginp.blockintegrals -> start();
if (dmrginp.use_partial_two_integrals()) {
if (rBlock.sites.size() == 1) {
std::vector<int> o;
for (int i=dmrginp.spatial_to_spin().at(rBlock.sites[0]); i<dmrginp.spatial_to_spin().at(rBlock.sites[0]+1); i+=2)
o.push_back(i/2);
twoInt = boost::shared_ptr<PartialTwoElectronArray> (new PartialTwoElectronArray(o));
twoInt->Load(dmrginp.load_prefix(), integralIndex);
#ifndef SERIAL
mpi::communicator world;
PartialTwoElectronArray& ar = dynamic_cast<PartialTwoElectronArray&>(*twoInt.get());
mpi::broadcast(calc, ar, 0);
#endif
}
//pout << "Cannot use partial two electron integrals, when the dot block has more than one orbital"<<endl;
//abort();
}
else
twoInt = boost::shared_ptr<TwoElectronArray>( &v_2[integralIndex], boostutils::null_deleter());
dmrginp.blockintegrals -> stop();
dmrginp.blocksites -> start();
sites = lBlock.sites;
copy (rBlock.sites.begin(), rBlock.sites.end (), back_inserter (sites));
sort(sites.begin(), sites.end());
complementary_sites = make_complement(sites);
//p2out << "\t\t\t ";
//for (int i = 0; i < sites.size(); ++i) p2out << sites[i] << " ";
//p2out << endl;
dmrginp.blocksites -> stop();
dmrginp.statetensorproduct -> start();
if(dmrginp.transition_diff_irrep()){
if( condition== PARTICLE_SPIN_NUMBER_CONSTRAINT)
// When bra and ket wavefuntion have different spatial or spin irrep,
// Bra Stateinfo for the big block should not be used with quantum number of effective_molecule_quantum
TensorProduct (lBlock.braStateInfo, rBlock.braStateInfo, dmrginp.bra_quantum(), EqualQ, braStateInfo);
else if (condition== NO_PARTICLE_SPIN_NUMBER_CONSTRAINT)
TensorProduct (lBlock.braStateInfo, rBlock.braStateInfo, dmrginp.bra_quantum(), LessThanQ, braStateInfo,compState);
// When bra and ket wavefuntion have different spatial or spin irrep,
}
else {
TensorProduct (lBlock.braStateInfo, rBlock.braStateInfo, braStateInfo, condition, compState);
}
TensorProduct (lBlock.ketStateInfo, rBlock.ketStateInfo, ketStateInfo, condition, compState);
dmrginp.statetensorproduct -> stop();
dmrginp.statecollectquanta -> start();
if (collectQuanta) {
if (!( (dmrginp.hamiltonian() == BCS && condition == SPIN_NUMBER_CONSTRAINT) ||
(dmrginp.hamiltonian() != BCS && condition == PARTICLE_SPIN_NUMBER_CONSTRAINT))) {
braStateInfo.CollectQuanta();
ketStateInfo.CollectQuanta();
}
}
else {
braStateInfo.hasCollectedQuanta = false;
ketStateInfo.hasCollectedQuanta = false;
}
dmrginp.statecollectquanta -> stop();
}
//Build Sum Block with different quanta num in bra and ket.
void StackSpinBlock::BuildSumBlockSkeleton(int condition, StackSpinBlock& lBlock, StackSpinBlock& rBlock, const std::vector<SpinQuantum>& braquantum, const std::vector<SpinQuantum>& ketquantum, bool collectQuanta)
{
name = get_name();
if (dmrginp.outputlevel() > 0)
pout << "\t\t\t Building Sum Block " << name << endl;
leftBlock = &lBlock;
rightBlock = &rBlock;
if(lBlock.nonactive_orbs.size()!=0 && rBlock.nonactive_orbs.size()==0 )
nonactive_orbs= lBlock.nonactive_orbs;
else if(lBlock.nonactive_orbs.size()!=0 && rBlock.nonactive_orbs.size()==0 )
nonactive_orbs= rBlock.nonactive_orbs;
else if(lBlock.nonactive_orbs.size()!=0 && rBlock.nonactive_orbs.size()!=0 ){
if(lBlock.nonactive_orbs.size() != rBlock.nonactive_orbs.size()){
pout << "Nonactive_orbs in left block and right block are different.";
abort();
}
else{
nonactive_orbs= rBlock.nonactive_orbs;
for(int i=0; i<nonactive_orbs.size(); i++)
if(lBlock.nonactive_orbs[i]!= rBlock.nonactive_orbs[i]){
pout << "Nonactive_orbs in left block and right block are different.";
abort();
}
}
}
dmrginp.blockintegrals -> start();
if (dmrginp.use_partial_two_integrals()) {
if (rBlock.sites.size() == 1) {
std::vector<int> o;
for (int i=dmrginp.spatial_to_spin().at(rBlock.sites[0]); i<dmrginp.spatial_to_spin().at(rBlock.sites[0]+1); i+=2)
o.push_back(i/2);
twoInt = boost::shared_ptr<PartialTwoElectronArray> (new PartialTwoElectronArray(o));
twoInt->Load(dmrginp.load_prefix(), integralIndex);
#ifndef SERIAL
mpi::communicator world;
PartialTwoElectronArray& ar = dynamic_cast<PartialTwoElectronArray&>(*twoInt.get());
mpi::broadcast(world, ar, 0);
#endif
}
//pout << "Cannot use partial two electron integrals, when the dot block has more than one orbital"<<endl;
//abort();
}
else
twoInt = boost::shared_ptr<TwoElectronArray>( &v_2[integralIndex], boostutils::null_deleter());
dmrginp.blockintegrals -> stop();
dmrginp.blocksites -> start();
sites.reserve (lBlock.sites.size () + rBlock.sites.size ());
sites = lBlock.sites;
copy (rBlock.sites.begin(), rBlock.sites.end (), back_inserter (sites));
sort(sites.begin(), sites.end());
complementary_sites = make_complement(sites);
if (dmrginp.outputlevel() > 0) {
pout << "\t\t\t ";
for (int i = 0; i < sites.size(); ++i) pout << sites[i] << " ";
pout << endl;
}